February 2013 NO. Torrent

Transcription

1 7 February 2013 NO. Torrent

2 Topics in CMSI Special Research New paradigm introduced by the K computer um nt ua Q 1 : vel up o ls ro of N eria G h ce at arc en M se ci ew Re sic S / N Ba ates St ion ers v on up E 4: yc rg ne ro hg rc ea s Re d 3 : s an up n ro nctio sion G h Fu ver n arc r se ula Co Re olec ical M em Ch ed c : an p 2 dv rou ion A G t rch era e sea en nc Re xt-g Scie e N vice De 02 ce ien : Sc p 5 ls ou teria r h G Ma arc le se ca Re ultis M In the development of materials science, the role played by computer simulations is as important as that of theory and experiments. In the computational materials science, there are several simulation methods that have different degrees of accuracy and computational complexity, depending on whether the system is treated as a quantum system, classical system, or continuum system, etc. New paradigms are expected to result from further development and appropriate combination of these methods. CMSI has established the following research groups in order to actively carry out this type of research. The research groups are pursuing close mutual interchange with one another. Research Group 1 : Basic Science of Novel Quantum States / New Materials New materria alss with novel properties have been discove vere r d in recent years, including high-tempeeratu ture superconductors (materials with zero elec ectrical resistance ) produced through iro on and copper oxides, topological insulators ( i n sulators in which only the surface ex xhibi b ts metallic conduction), and fullerene and d other nanocarbon materials. This i research h group will de determine the mechanis ism by whi hicch the functions ns of these new maaterials are manifested within n the context of materials sci cience, and will work k to improve and d establish more precise calcula ation methodss (the Mon nte Carlo method, th he MP2-F12 meth t od and so o on). Research Group p 2 : Next-Genera ration Advanced Deviice Science The e thin wire e technologies es for the semiconduct c ors thatt control th the performance of toda day's electron onic devic vices are approaching the limi m t of theirr effect ctiveness. This research grou o p will wor ork k to achieve a fuller understan anding of th he behavior of optical devices (com mponent entts th that use light in place of electrical signa gnals), wh hich have attracted considerable atte ttention en ass a next-generation technology, as well as siliccon n nanowires (fine silicon wires measuring seve veral nanometers in diameter) in an effort to o ach chieve practical applications for these techn nolo ogies. Research Group 3 : Molecular Function and Chemical Conversion This research group will treat biomolecules as materials in an effort to understand virus propagation/infection and immunological mechanisms on the molecular level. Based on the knowledge achieved through this research, simulations will be conducted for the docking of candidate drug materials and the proteins that make up viruses, in order to help p in the discovery of new drugs. Research Group 4 : Energy Conversion An understanding of electrode chemical reactions is essential in order to discover materials that can provide increased capacity and longer life to the fuel cells and lithium-ion batteries that are used in electric vehicles and the like. Moreover, in order to efficiently extract methane from methane hydrate (a compound consisting of methane enclosed by water molecules, which is expected to become an ecological energy source), the process by which methane hydrate forms and dissolves must be understood. This research group will work to elucidate these chemical reaction processes using computer simulations. Research Group 5 : Multiscale Materials Science To increase the toughness of iron and steel materials, an understanding of not only the microscale behavior of electrons and atoms but also their mesoscale internal structure is essential. Moreover, control of crystal growth is needed since the formation of structures in the coagulation process exerts an effect on the macroscopic properties of the products. This research group will con- duct simulations whose goal is smooth linkage on various scales. CMSI has established "Priority Research Topics" for computational materials science, in which research is needed urgently, as well as "Special Support Topics" that are considered to be candidates to become the next Priority Research Topics. For use of the K computer, computing resources allocated to CMSI are used for Priority Research Topics, while computing resources that have been secured by the researchers themselves (by applying for general use of the K computer) are used for Special Support Topics. Topics will be newly adopted or replaced through a review held in each fiscal year, judged by the parallelization efficiency achieved with respect to the K computer and the scientific importance of the topic in question. In the following pages, seven CMSI Priority Research Topics and two of the Special Support Topics that have been selected for general use of the K computer will be profiled, based on interviews with representatives of each to opic conducted by a CMSI Division Researccher. The Priority Area Researchers active in n the study of each Priority Research Topic will also be featured. ( See Toorrent No. 3 for an explanation of CMSI's unique Division Researcher and Priority Areaa Researcher programs.) ( Tatsu u ya Sakashita,CMSI Condensed Matter Physics Division Researcher,Institute forr Solid State Physics, The University of Toky yo) CMSI research topics being carried out by using the K computer Research Topics Page Research Group 1 : Basic Science of Novel Quantum States / New Materials Priority Research Topic: Search for new quantum phases in strongly-correlated quantum systems and explanation of dynamics Priority Research Topic: Electron states and dynamics: new developments in molecular theory and integration of heat fluctuations p. 4 Research Group 2 : Next-Generation Advanced Device Science Priority Research Topic: Prediction of electron functions in nanostructures using the density functional approach Special Support Topic: Photo-induced electron dynamics in nanostructures and development of quantum devices with optical and electronic functionality p. 8 Research Group 3 : Molecular Functions and Chemical Conversion Priority Research Topic: Development of the molecular science of viruses through all-atom simulations p. 10 Research Group 4 : Energy Conversion Priority Research Topic: Large-scale calculations for basic processes in fuel-cell related materials Priority Research Topic: Mechanism of hydrogen and methane hydrate formation and dissolution and thermodynamic stability Special Support Topic: Fundamental study for development of high-performance Li-ion battery p. 12 Priority Research Topic: Development of multiscale structural design and assessment techniques to improve the performance of metallic structural materials p. 16 Research Group 5 : Multiscale Materials Science p. 6 p. 18 p. 14 p

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